Dielectric Relaxation and Molecular Structure. IV. Intermolecular Interaction between Dichloroethane and Benzene

A computational chemistry investigation of the intermolecular interaction between ozone and isothiocyanic acid (HNCS)

The binding energy and geometrical structure of all the possible dimeric systems of isothiocyanic acid (HNCS) with ozone have been investigated in the gas phase, theoretically. Six minima located on the singlet potential energy surface of the HNCS–ozone system at the MP2 level with binding energies (corrected with ZPE and BSSE) in the range 492.29–531.40 kcal/mol. All intermolecular interaction...

Interaction between Plasma and Low - κ Dielectric

The crystal and molecular structure of an intermolecular complex between riboflavin and an adenosine derivative.

Riboflavin and the adenosine derivative 5'-bromo-5'-deoxyadenosine form a crystalline 1:1 intermolecular complex, the structure of which has been solved by x-ray diffraction analysis. The adenine ring is found to be joined by two hydrogen bonds to the uracillike end of the riboflavin isoalloxazine ring. In addition, the riboflavin and the adenosine molecules associate through the formation of s...

On the difference between dielectric and piezoelectric relaxation

2014 Dielectric and piezoelectric relaxations are treated in the same way by the two-site model in order to clarify the difference. The molecular mechanism for these phenomena is assumed to be the reorientation of molecules having permanent dipole moments. It is suggested that the instantaneous response (polarization) to the stimulus is essentially important in the piezoelectric case. The frequ...

Molecular Dynamics and Molecular Docking Studies on the Interaction between Four Tetrahydroxy Derivatives of Polyphenyls and Beta Amyloid

Interactions of 3,3',4,4'-tetrahydroxybiphenyl (BPT) and three isomeric 3,3",4,4"-tetrahydroxyterphenyls (OTT, MTT, PTT) with Alzheimer’s amyloid-β peptide (Aβ) were studied by molecular dynamics simulation and molecular docking. Structural parameters such as Root-mean-square derivations (RMSD), radial distribution function (RDF), helix percentage and other physical parameters were obtained. Th...